Lien E J, Ren S, Bui H H, Wang R
Department of Pharmaceutical Sciences, School of Pharmacy, University of Southern California, Los Angeles 90033, USA.
Free Radic Biol Med. 1999 Feb;26(3-4):285-94. doi: 10.1016/s0891-5849(98)00190-7.
In this report, the quantitative structure-activity relationship (QSAR) analyses of substituted phenols, vitamin E derivatives and flavonoids are presented. Two models have been derived using calculated parameters such as the heat of formation (Hf), the energy of the lowest unoccupied molecular orbital of radicals (E(lumo-r)) the energy of the highest occupied molecular orbital of the parent compounds (E(homo)) and the number of hydroxyl groups (OH). These models can be used to estimate the redox potentials or antioxidant activities of new substituted phenolic compounds or vitamin E derivatives. The Trolox equivalent antioxidant capacities (TEACs) of 42 different flavonoids are found to be mainly governed by the number and location of hydroxyl groups on the flavonoid ring system.
本报告介绍了取代酚、维生素E衍生物和黄酮类化合物的定量构效关系（QSAR）分析。利用诸如生成热（Hf）、自由基最低未占分子轨道能量（E(lumo-r)）、母体化合物最高占分子轨道能量（E(homo)）和羟基数量（OH）等计算参数推导出了两个模型。这些模型可用于估算新的取代酚类化合物或维生素E衍生物的氧化还原电位或抗氧化活性。发现42种不同黄酮类化合物的特罗克斯当量抗氧化能力（TEACs）主要受黄酮类环系统上羟基的数量和位置支配。
